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Pr3Pd7Rh2

Alexandria ALEX

Alex-ID: agm024885601 · Space group: R-3m (#166)

Basic Information

Formula
Pr3Pd7Rh2
Alex-ID
agm024885601
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
230.22
ų
Cell a
9.5227
Å
Cell b
9.5227
Å
Cell c
9.5227
Å
α angle
33.18
°
β angle
33.18
°
γ angle
33.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Pd7Rh2
Pr
3.00 · 25.0%
Pd
7.00 · 58.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.5682
eV/atom
Corrected total energy
-72.2230
eV
Raw total energy
-72.2230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6666
Total magnetisation
1.5067
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

PrRh3 PrPd3

Computed at

2025-05-17 10:16:10

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024885601).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm024885601
data_agm024885601
_cell_length_a     9.52275
_cell_length_b     9.52275
_cell_length_c     9.52275
_cell_angle_alpha  33.17895
_cell_angle_beta   33.17895
_cell_angle_gamma  33.17895
_cell_volume       230.21925
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.13820 0.13820 0.13820 1.00000
  Pr3 Pr 0.86180 0.86180 0.86180 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.08026 0.58380 0.58380 1.00000
  Pd3 Pd 0.58380 0.58380 0.08026 1.00000
  Pd4 Pd 0.58380 0.08026 0.58380 1.00000
  Pd5 Pd 0.91974 0.41620 0.41620 1.00000
  Pd6 Pd 0.41620 0.91974 0.41620 1.00000
  Pd7 Pd 0.41620 0.41620 0.91974 1.00000
  Rh1 Rh 0.33292 0.33292 0.33292 1.00000
  Rh2 Rh 0.66708 0.66708 0.66708 1.00000
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